6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(1,1,1-trifluoropropan-2-yl)phthalazin-1-one

C30H27F4N5O3 — CID 155209707

IUPAC6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(1,1,1-trifluoropropan-2-yl)phthalazin-1-one
SMILESCCn1c(COCc2ccccc2)nn(-c2cc3c(C(C)C(F)(F)F)nn(-c4ccccc4C)c(=O)c3cc2F)c1=O
InChIInChI=1S/C30H27F4N5O3/c1-4-37-26(17-42-16-20-11-6-5-7-12-20)35-39(29(37)41)25-15-21-22(14-23(25)31)28(40)38(24-13-9-8-10-18(24)2)36-27(21)19(3)30(32,33)34/h5-15,19H,4,16-17H2,1-3H3
InChIKeyFUDCSKJYBAYFJN-UHFFFAOYSA-N
MW581.57 g/mol
LogP5.58
Rot. Bonds8

About 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(1,1,1-trifluoropropan-2-yl)phthalazin-1-one

6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(1,1,1-trifluoropropan-2-yl)phthalazin-1-one (PubChem CID 155209707) has the molecular formula C30H27F4N5O3 and a molecular weight of 581.57 g/mol. Its IUPAC name is 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(1,1,1-trifluoropropan-2-yl)phthalazin-1-one.

Molecular Properties

Compound Name6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(1,1,1-trifluoropropan-2-yl)phthalazin-1-one
PubChem CID155209707
Molecular FormulaC30H27F4N5O3
Molecular Weight581.57 g/mol
Exact Mass581.21
IUPAC Name6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(1,1,1-trifluoropropan-2-yl)phthalazin-1-one
SMILESCCn1c(COCc2ccccc2)nn(-c2cc3c(C(C)C(F)(F)F)nn(-c4ccccc4C)c(=O)c3cc2F)c1=O
InChIInChI=1S/C30H27F4N5O3/c1-4-37-26(17-42-16-20-11-6-5-7-12-20)35-39(29(37)41)25-15-21-22(14-23(25)31)28(40)38(24-13-9-8-10-18(24)2)36-27(21)19(3)30(32,33)34/h5-15,19H,4,16-17H2,1-3H3
InChIKeyFUDCSKJYBAYFJN-UHFFFAOYSA-N
XLogP5.58
TPSA83.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.57
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(1,1,1-trifluoropropan-2-yl)phthalazin-1-one with MolForge

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Related Compounds

6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one
CID 155209676
6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one
CID 155209621
2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-(1,1,1-trifluoropropan-2-yl)phthalazin-1-one
CID 166946825
7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-propan-2-yl-3,1-benzoxazine-2,4-dione
CID 155046712
(3R)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-3-methyl-3-(2-methylphenyl)-1-propan-2-yl-2H-quinolin-4-one
CID 175752929
4-ethyl-2-(7-fluoro-3-hydroxy-1-oxo-4-propan-2-yl-3,4-dihydroisochromen-6-yl)-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one
CID 155209612
tert-butyl 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-iodobenzoate
CID 175708608
3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-pentan-2-yl-2H-quinazolin-4-one
CID 155046693
3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(4-fluoro-3-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one
CID 175708574
4-ethyl-2-[1-(2-fluoro-5-methylphenoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one
CID 166692331
4-ethyl-2-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-one
CID 70155466
6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 155209568

Frequently Asked Questions

What is the IUPAC name of 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(1,1,1-trifluoropropan-2-yl)phthalazin-1-one?
The IUPAC name of 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(1,1,1-trifluoropropan-2-yl)phthalazin-1-one (CID 155209707) is 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(1,1,1-trifluoropropan-2-yl)phthalazin-1-one.
What is the SMILES notation for 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(1,1,1-trifluoropropan-2-yl)phthalazin-1-one?
The canonical SMILES for 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(1,1,1-trifluoropropan-2-yl)phthalazin-1-one is CCn1c(COCc2ccccc2)nn(-c2cc3c(C(C)C(F)(F)F)nn(-c4ccccc4C)c(=O)c3cc2F)c1=O.
What is the InChIKey of 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(1,1,1-trifluoropropan-2-yl)phthalazin-1-one?
The InChIKey is FUDCSKJYBAYFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F4N5O3/c1-4-37-26(17-42-16-20-11-6-5-7-12-20)35-39(29(37)41)25-15-21-22(14-23(25)31)28(40)38(24-13-9-8-10-18(24)2)36-27(21)19(3)30(32,33)34/h5-15,19H,4,16-17H2,1-3H3.
What are the key properties of 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(1,1,1-trifluoropropan-2-yl)phthalazin-1-one?
6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(1,1,1-trifluoropropan-2-yl)phthalazin-1-one has a molecular weight of 581.57 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(1,1,1-trifluoropropan-2-yl)phthalazin-1-one is sourced from PubChem (CID 155209707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).